[(1S,6S,7S,8R,8aS)-6-(2,2-dimethylpropanoyloxy)-7,8-dihydroxy-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl] 2,2-dimethylpropanoate

C18H31NO6 — CID 23238428

IUPAC[(1S,6S,7S,8R,8aS)-6-(2,2-dimethylpropanoyloxy)-7,8-dihydroxy-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl] 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)O[C@H]1CN2CC[C@H](OC(=O)C(C)(C)C)[C@@H]2[C@@H](O)[C@@H]1O
InChIInChI=1S/C18H31NO6/c1-17(2,3)15(22)24-10-7-8-19-9-11(13(20)14(21)12(10)19)25-16(23)18(4,5)6/h10-14,20-21H,7-9H2,1-6H3/t10-,11-,12+,13+,14+/m0/s1
InChIKeyHTVAMNMAGIQAQZ-ODXJTPSBSA-N
MW357.45 g/mol
LogP0.71
Rot. Bonds2

About [(1S,6S,7S,8R,8aS)-6-(2,2-dimethylpropanoyloxy)-7,8-dihydroxy-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl] 2,2-dimethylpropanoate

[(1S,6S,7S,8R,8aS)-6-(2,2-dimethylpropanoyloxy)-7,8-dihydroxy-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl] 2,2-dimethylpropanoate (PubChem CID 23238428) has the molecular formula C18H31NO6 and a molecular weight of 357.45 g/mol. Its IUPAC name is [(1S,6S,7S,8R,8aS)-6-(2,2-dimethylpropanoyloxy)-7,8-dihydroxy-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(1S,6S,7S,8R,8aS)-6-(2,2-dimethylpropanoyloxy)-7,8-dihydroxy-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl] 2,2-dimethylpropanoate
PubChem CID23238428
Molecular FormulaC18H31NO6
Molecular Weight357.45 g/mol
Exact Mass357.22
IUPAC Name[(1S,6S,7S,8R,8aS)-6-(2,2-dimethylpropanoyloxy)-7,8-dihydroxy-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl] 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)O[C@H]1CN2CC[C@H](OC(=O)C(C)(C)C)[C@@H]2[C@@H](O)[C@@H]1O
InChIInChI=1S/C18H31NO6/c1-17(2,3)15(22)24-10-7-8-19-9-11(13(20)14(21)12(10)19)25-16(23)18(4,5)6/h10-14,20-21H,7-9H2,1-6H3/t10-,11-,12+,13+,14+/m0/s1
InChIKeyHTVAMNMAGIQAQZ-ODXJTPSBSA-N
XLogP0.71
TPSA96.30 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.45
LogP ≤ 50.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze [(1S,6S,7S,8R,8aS)-6-(2,2-dimethylpropanoyloxy)-7,8-dihydroxy-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl] 2,2-dimethylpropanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,6S,7S,8R,8aS)-6-(2,2-dimethylpropanoyloxy)-7,8-dihydroxy-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl] 2,2-dimethylpropanoate?
The IUPAC name of [(1S,6S,7S,8R,8aS)-6-(2,2-dimethylpropanoyloxy)-7,8-dihydroxy-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl] 2,2-dimethylpropanoate (CID 23238428) is [(1S,6S,7S,8R,8aS)-6-(2,2-dimethylpropanoyloxy)-7,8-dihydroxy-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl] 2,2-dimethylpropanoate.
What is the SMILES notation for [(1S,6S,7S,8R,8aS)-6-(2,2-dimethylpropanoyloxy)-7,8-dihydroxy-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl] 2,2-dimethylpropanoate?
The canonical SMILES for [(1S,6S,7S,8R,8aS)-6-(2,2-dimethylpropanoyloxy)-7,8-dihydroxy-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl] 2,2-dimethylpropanoate is CC(C)(C)C(=O)O[C@H]1CN2CC[C@H](OC(=O)C(C)(C)C)[C@@H]2[C@@H](O)[C@@H]1O.
What is the InChIKey of [(1S,6S,7S,8R,8aS)-6-(2,2-dimethylpropanoyloxy)-7,8-dihydroxy-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl] 2,2-dimethylpropanoate?
The InChIKey is HTVAMNMAGIQAQZ-ODXJTPSBSA-N. The full InChI is InChI=1S/C18H31NO6/c1-17(2,3)15(22)24-10-7-8-19-9-11(13(20)14(21)12(10)19)25-16(23)18(4,5)6/h10-14,20-21H,7-9H2,1-6H3/t10-,11-,12+,13+,14+/m0/s1.
What are the key properties of [(1S,6S,7S,8R,8aS)-6-(2,2-dimethylpropanoyloxy)-7,8-dihydroxy-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl] 2,2-dimethylpropanoate?
[(1S,6S,7S,8R,8aS)-6-(2,2-dimethylpropanoyloxy)-7,8-dihydroxy-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl] 2,2-dimethylpropanoate has a molecular weight of 357.45 g/mol, XLogP of 0.71, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,6S,7S,8R,8aS)-6-(2,2-dimethylpropanoyloxy)-7,8-dihydroxy-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl] 2,2-dimethylpropanoate is sourced from PubChem (CID 23238428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).